We outline recent developments in artificial intelligence (AI) and machine learning (ML) techniques for integrative structural biology of intrinsically disordered proteins (IDP) ensembles. IDPs challenge the traditional protein structure-function paradigm by adapting their conformations in response to specific binding partners leading them to mediate diverse, and often complex cellular functions such as biological signaling, self organization and compartmentalization. Obtaining mechanistic insights into their function can therefore be challenging for traditional structural determination techniques. Often, scientists have to rely on piecemeal evidence drawn from diverse experimental techniques to characterize their functional mechanisms. Multiscale simulations can help bridge critical knowledge gaps about IDP structure function relationships - however, these techniques also face challenges in resolving emergent phenomena within IDP conformational ensembles. We posit that scalable statistical inference techniques can effectively integrate information gleaned from multiple experimental techniques as well as from simulations, thus providing access to atomistic details of these emergent phenomena.

Self-supervised representation learning has seen remarkable progress in the last few years. More recently, contrastive instance learning has shown impressive results compared to its supervised learning counterparts. However, even with the ever increased interest in contrastive instance learning, it is still largely unclear why these methods work so well. In this paper, we aim to unravel some of the mysteries behind their success, which are the good practices. Through an extensive empirical analysis, we hope to not only provide insights but also lay out a set of best practices that led to the success of recent work in self-supervised representation learning.

Federated learning (FL) enables resource-constrained edge nodes to collaboratively learn a global model under the orchestration of a central server while keeping privacy-sensitive data locally. The non-independent-and-identically-distributed (non-IID) data samples across participating nodes slow model training and impose additional communication rounds for FL to converge. In this paper, we propose Federated Adaptive Weighting (FedAdp) algorithm that aims to accelerate model convergence under the presence of nodes with non-IID dataset. We observe the implicit connection between the node contribution to the global model aggregation and data distribution on the local node through theoretical and empirical analysis. We then propose to assign different weights for updating the global model based on node contribution adaptively through each training round. The contribution of participating nodes is first measured by the angle between the local gradient vector and the global gradient vector, and then, weight is quantified by a designed non-linear mapping function subsequently. The simple yet effective strategy can reinforce positive (suppress negative) node contribution dynamically, resulting in communication round reduction drastically. Its superiority over the commonly adopted Federated Averaging (FedAvg) is verified both theoretically and experimentally. With extensive experiments performed in Pytorch and PySyft, we show that FL training with FedAdp can reduce the number of communication rounds by up to 54.1% on MNIST dataset and up to 45.4% on FashionMNIST dataset, as compared to FedAvg algorithm.

With the increasing demand to efficiently deploy DNNs on mobile edge devices, it becomes much more important to reduce unnecessary computation and increase the execution speed. Prior methods towards this goal, including model compression and network architecture search (NAS), are largely performed independently and do not fully consider compiler-level optimizations which is a must-do for mobile acceleration. In this work, we first propose (i) a general category of fine-grained structured pruning applicable to various DNN layers, and (ii) a comprehensive, compiler automatic code generation framework supporting different DNNs and different pruning schemes, which bridge the gap of model compression and NAS. We further propose NPAS, a compiler-aware unified network pruning, and architecture search. To deal with large search space, we propose a meta-modeling procedure based on reinforcement learning with fast evaluation and Bayesian optimization, ensuring the total number of training epochs comparable with representative NAS frameworks. Our framework achieves 6.7ms, 5.9ms, 3.9ms ImageNet inference times with 78.2%, 75% (MobileNet-V3 level), and 71% (MobileNet-V2 level) Top-1 accuracy respectively on an off-the-shelf mobile phone, consistently outperforming prior work.

Our ability to generalize beyond training data to novel, out-of-distribution, image degradations is a hallmark of primate vision. The predictive brain, exemplified by predictive coding networks (PCNs), has become a prominent neuroscience theory of neural computation. Motivated by the recent successes of variational autoencoders (VAEs) in machine learning, we rigorously derive a correspondence between PCNs and VAEs. This motivates us to consider iterative extensions of VAEs (iVAEs) as plausible variational extensions of the PCNs. We further demonstrate that iVAEs generalize to distributional shifts significantly better than both PCNs and VAEs. In addition, we propose a novel measure of recognizability for individual samples which can be tested against human psychophysical data. Overall, we hope this work will spur interest in iVAEs as a promising new direction for modeling in neuroscience.

The approach is based on learning a semantic similarity measure to find for a given test example the semantically closest example in the training set and then using a discriminator to classify whether the two examples show sufficient semantic dissimilarity such that the test example can be rejected as OOD. We are able to outperform previous approaches for anomaly, novelty, or out-of-distribution detection in the visual domain by a large margin. In particular we obtain AUROC values close to one for the challenging task of detecting examples from CIFAR-10 as out-of-distribution given CIFAR-100 as in-distribution, without making use of label information. Anomaly detection or novelty detection aims at identifying patterns in data that are significantly different to what is expected. This problem is inherently a binary classification problem that classifies examples either as in-distribution or out-of-distribution, given a sufficiently large sample from the in-distribution (training set). A natural approach to OOD detection is to learn a density model from the training data and compute the likelihood ratio of OOD examples to in-distribution examples.

In this paper, we present a seed-region-growing CNN(SRG-Net) for unsupervised part segmentation with 3D point clouds of terracotta warriors. Previous neural network researches in 3D are mainly about supervised classification, clustering, unsupervised representation and reconstruction. There are few researches focusing on unsupervised point cloud part segmentation. To address these problems, we present a seed-region-growing CNN(SRG-Net) for unsupervised part segmentation with 3D point clouds of terracotta warriors. Firstly, we propose our customized seed region growing algorithm to coarsely segment the point cloud. Then we present our supervised segmentation and unsupervised reconstruction networks to better understand the characteristics of 3D point clouds. Finally, we combine the SRG algorithm with our improved CNN using a refinement method called SRG-Net to conduct the segmentation tasks on the terracotta warriors. Our proposed SRG-Net are evaluated on the terracotta warriors data and the benchmark dataset of ShapeNet with measuring mean intersection over union(mIoU) and latency. The experimental results show that our SRG-Net outperforms the state-of-the-art methods. Our code is available at https://github.com/hyoau/SRG-Net.

In many sequence learning tasks, such as program synthesis and document summarization, a key problem is searching over a large space of possible output sequences. We propose to learn representations of the outputs that are specifically meant for search: rich enough to specify the desired output but compact enough to make search more efficient. Discrete latent codes are appealing for this purpose, as they naturally allow sophisticated combinatorial search strategies. The latent codes are learned using a self-supervised learning principle, in which first a discrete autoencoder is trained on the output sequences, and then the resulting latent codes are used as intermediate targets for the end-to-end sequence prediction task. Based on these insights, we introduce the \emph{Latent Programmer}, a program synthesis method that first predicts a discrete latent code from input/output examples, and then generates the program in the target language. We evaluate the Latent Programmer on two domains: synthesis of string transformation programs, and generation of programs from natural language descriptions. We demonstrate that the discrete latent representation significantly improves synthesis accuracy.

Machine learning methods are growing in relevance for biometrics and personal information processing in domains such as forensics, e-health, recruitment, and e-learning. In these domains, white-box (human-readable) explanations of systems built on machine learning methods can become crucial. Inductive Logic Programming (ILP) is a subfield of symbolic AI aimed to automatically learn declarative theories about the process of data. Learning from Interpretation Transition (LFIT) is an ILP technique that can learn a propositional logic theory equivalent to a given black-box system (under certain conditions). The present work takes a first step to a general methodology to incorporate accurate declarative explanations to classic machine learning by checking the viability of LFIT in a specific AI application scenario: fair recruitment based on an automatic tool generated with machine learning methods for ranking Curricula Vitae that incorporates soft biometric information (gender and ethnicity). We show the expressiveness of LFIT for this specific problem and propose a scheme that can be applicable to other domains.

Change Point Detection techniques aim to capture changes in trends and sequences in time-series data to describe the underlying behaviour of the system. Detecting changes and anomalies in the web services, the trend of applications usage can provide valuable insight towards the system, however, many existing approaches are done in a supervised manner, requiring well-labelled data. As the amount of data produced and captured by sensors are growing rapidly, it is getting harder and even impossible to annotate the data. Therefore, coming up with a self-supervised solution is a necessity these days. In this work, we propose TSCP2 a novel self-supervised technique for temporal change point detection, based on representation learning with Temporal Convolutional Network (TCN). To the best of our knowledge, our proposed method is the first method which employs Contrastive Learning for prediction with the aim change point detection. Through extensive evaluations, we demonstrate that our method outperforms multiple state-of-the-art change point detection and anomaly detection baselines, including those adopting either unsupervised or semi-supervised approach. TSCP2 is shown to improve both non-Deep learning- and Deep learning-based methods by 0.28 and 0.12 in terms of average F1-score across three datasets.